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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:33:51 UTC

Update Date

2021-09-26 22:58:30 UTC

HMDB ID

HMDB0248298

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid

Description

(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-(diaminomethylideneamino)-3-phenylpropanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0248298
     RDKit          3D
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.9870   -1.1516    0.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.1333   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -2.1726   -1.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   -0.2035   -0.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    0.9182    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    1.4651   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    0.5421    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    0.3774    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.5327    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -1.3024    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -1.1402   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -0.2326   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.9895   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    1.8136   -1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    3.2052    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.7757    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -0.5926    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -2.3050   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -2.7998   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.6428    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    2.3778    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    1.8280   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    0.9763    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -0.6713    2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -2.0175    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -1.7373   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -0.1508   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    3.7830    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
M  END


  Mrv1652309112103342D          

 15 15  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248298

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O2/c11-10(12)13-8(9(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)(H4,11,12,13)

> <INCHI_KEY>
MVTHUEOHHHQQKY-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O2

> <MOLECULAR_WEIGHT>
207.233

> <EXACT_MASS>
207.100776671

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.02761547824783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(diaminomethylidene)amino]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.9551106322027181

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.465192696987309

> <JCHEM_PKA_STRONGEST_BASIC>
11.701368808985928

> <JCHEM_POLAR_SURFACE_AREA>
101.69999999999999

> <JCHEM_REFRACTIVITY>
55.5381

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(diaminomethylidene)amino]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248298
     RDKit          3D
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.9870   -1.1516    0.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.1333   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -2.1726   -1.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   -0.2035   -0.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    0.9182    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    1.4651   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    0.5421    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    0.3774    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.5327    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -1.3024    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -1.1402   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -0.2326   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.9895   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    1.8136   -1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    3.2052    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.7757    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -0.5926    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -2.3050   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -2.7998   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.6428    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    2.3778    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    1.8280   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    0.9763    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -0.6713    2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -2.0175    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -1.7373   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -0.1508   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    3.7830    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001   8.470   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0248298
HETATM    1  N1  UNL     1      -2.987  -1.152   0.556  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.123  -1.133  -0.573  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.208  -2.173  -1.519  1.00  0.00           N  
HETATM    4  N3  UNL     1      -1.256  -0.203  -0.777  1.00  0.00           N  
HETATM    5  C2  UNL     1      -1.054   0.918   0.098  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.324   1.465  -0.091  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.411   0.542   0.180  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.015   0.377   1.407  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.043  -0.533   1.551  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.504  -1.302   0.501  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.900  -1.140  -0.733  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.879  -0.233  -0.864  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.013   1.989  -0.270  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.817   1.814  -1.216  1.00  0.00           O  
HETATM   15  O2  UNL     1      -2.064   3.205   0.396  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.734  -1.776   1.355  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.851  -0.593   0.648  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.073  -2.305  -2.060  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.407  -2.800  -1.669  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.284   0.643   1.146  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.468   2.378   0.550  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.402   1.828  -1.137  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.661   0.976   2.238  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.526  -0.671   2.510  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.322  -2.018   0.643  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.246  -1.737  -1.584  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.442  -0.151  -1.869  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.273   3.783   0.584  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    4    4
CONECT    3   18   19
CONECT    4    5
CONECT    5    6   13   20
CONECT    6    7   21   22
CONECT    7    8    8   12
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   27
CONECT   13   14   14   15
CONECT   15   28
END

HMDB0248298
     RDKit          3D
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid
 28 28  0  0  0  0  0  0  0  0999 V2000
   -2.9870   -1.1516    0.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -1.1333   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084   -2.1726   -1.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   -0.2035   -0.7769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0538    0.9182    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243    1.4651   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    0.5421    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    0.3774    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -0.5327    1.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5041   -1.3024    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -1.1402   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -0.2326   -0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    1.9895   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    1.8136   -1.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    3.2052    0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.7757    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -0.5926    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -2.3050   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -2.7998   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.6428    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    2.3778    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    1.8280   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606    0.9763    2.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -0.6713    2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -2.0175    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457   -1.7373   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418   -0.1508   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    3.7830    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 15 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoate	Generator

Chemical Formula

C₁₀H₁₃N₃O₂

Average Molecular Weight

207.233

Monoisotopic Molecular Weight

207.100776671

IUPAC Name

2-[(diaminomethylidene)amino]-3-phenylpropanoic acid

Traditional Name

2-[(diaminomethylidene)amino]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C10H13N3O2/c11-10(12)13-8(9(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)(H4,11,12,13)

InChI Key

MVTHUEOHHHQQKY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
Monocyclic benzene moiety
Benzenoid
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.3	ALOGPS
logP	-0.96	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	11.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.7 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.54 m³·mol⁻¹	ChemAxon
Polarizability	21.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	139.89	30932474
DeepCCS	[M-H]-	137.086	30932474
DeepCCS	[M-2H]-	173.466	30932474
DeepCCS	[M+Na]+	149.005	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid	NC(N)=NC(CC1=CC=CC=C1)C(O)=O	3158.3	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid	NC(N)=NC(CC1=CC=CC=C1)C(O)=O	1838.4	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid	NC(N)=NC(CC1=CC=CC=C1)C(O)=O	2077.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(N)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2108.1	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(N)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	1942.4	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(N)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3193.5	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	2236.7	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	1923.6	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	3195.6	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2180.4	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2129.2	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3296.4	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2208.9	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	1948.7	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2951.2	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	2160.5	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	2069.1	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	3129.4	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2234.5	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2134.7	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2945.4	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2193.2	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2087.1	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2702.6	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,4TMS,isomer #2	C[Si](C)(C)N(C(=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2309.3	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,4TMS,isomer #2	C[Si](C)(C)N(C(=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2306.1	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,4TMS,isomer #2	C[Si](C)(C)N(C(=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2689.2	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2322.5	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2239.7	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2474.0	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2506.1	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2327.8	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3359.6	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C	2640.0	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C	2296.8	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C	3187.4	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2605.8	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2460.4	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3380.2	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2815.1	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2460.2	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3127.6	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2766.9	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2616.1	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3365.6	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2842.4	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2648.6	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3089.0	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2984.4	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2787.7	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2987.0	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3113.7	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2913.6	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2964.8	Standard polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3259.3	Semi standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3093.3	Standard non polar	33892256
(2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2865.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-41a8343bd811f8094b5f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid 10V, Positive-QTOF	splash10-0bt9-0940000000-5eef10e1ba762bb5f5a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid 20V, Positive-QTOF	splash10-0gis-0900000000-06381a97921de9aa476c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid 40V, Positive-QTOF	splash10-0006-9500000000-21ce3874de48801c6937	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid 10V, Negative-QTOF	splash10-03di-1900000000-da94f42d430fd872b2e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid 20V, Negative-QTOF	splash10-0udi-3900000000-9d644e9d6fb337237fd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid 40V, Negative-QTOF	splash10-00kf-9800000000-f180b13a71139d21f71a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

195810

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

225258

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid (HMDB0248298)

MOL for HMDB0248298 ((2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid)

3D MOL for HMDB0248298 ((2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid)

3D SDF for HMDB0248298 ((2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid)

3D-SDF for HMDB0248298 ((2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid)

PDB for HMDB0248298 ((2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid)

3D PDB for HMDB0248298 ((2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid)

SMILES for HMDB0248298 ((2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid)

INCHI for HMDB0248298 ((2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid)

Structure for HMDB0248298 ((2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid)

3D Structure for HMDB0248298 ((2S)-2-(Diaminomethylideneamino)-3-phenylpropanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra